ethyl 2-[(3-bromophenyl)methyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 799326
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: s1c(nc(c1)C(=O)OCC)Cc1cc(ccc1)Br
• Canonical SMILES: CCOC(=O)c1csc(n1)Cc1cccc(c1)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-8-18-12(15-11)7-9-4-3-5-10(14)6-9/h3-6,8H,2,7H2,1H3
• InChIKey: QYBDMITUHPDCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
• Synonyms: 2-(3-Bromo-benzyl)-thiazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 954241-25-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9043279
• LogD (pH = 7.4): 3.904331
• Log P: 3.904331
• Molar Refractivity: 74.4537 cm^3
• Polarizability: 28.604826 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%